I have a molecule ( consisting of 104 atoms).

I want to calculate the RMSE and RRMSE ( ESP error). I have selected a file containing charges ( RESP Charges) the .chg file and loaded the option 7 Population analysis and atomic charges

Then I went to the 13 Merz-Kollmann (MK) ESP fitting atomic charge.

Again selected the .chg file and then  I set the number and scale factors of layers of MK fitting points (1.67 to 2.20)

I selected the 49th atom

Then this is the error I got

Intel MKL error: Parameter 8 was incorrect on entry to DGEMM and then the Multiwfn software stopped abruptly.

A picture has been attached for reference (P 2. png). With the rest of the atoms, it was giving me values but with two atoms I am getting this error! Also, I would like to add that I have done similar RMSE and RRMSE analyses of CM5 and PCM-CM5 atomic charges, it was working fine!

I did the same thing on my Desktop  ( to check if this is a core issue) and then I got NAN issue ( the reference photo: 49 atom problem.png)

Please, help me to sort out the problem!